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TT 232

CAT: 0926-XFA15951-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XFA15951-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
147159-51-1
Smiles
CC (C (C (=O) N) NC (=O) C1CSSCC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) N1) CCCCN) CC2=CNC3=CC=CC=C32) CC4=CC=C (C=C4) O) NC (=O) C (CC5=CC=CC=C5) N) O
Molecular Formula
C45H58N10O9S2
Molecular Weight
947.1 g/mol
Controlled
No

Chemical Information

Tt-232

Tln 232 is under investigation in clinical trial NCT00422786 (Phase II Study of CAP-232 in Patients With Refractory Metastatic Renal Cell Carcinoma).

CAS Number147159-51-1
PubChem CID6918265
IUPAC Name(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
Molecular FormulaC45H58N10O9S2
Molecular Weight947.1
XLogP0.5
Topological Polar Surface Area377
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Heavy Atom Count66
Formal Charge0
Complexity1640
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)O
InChI
InChI=1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35-,36+,37+,38+/m1/s1
InChIKey
SNAJPQVDGYDQSW-DYCFWDQMSA-N
Chemical Structure
2D Structure
2D structure of Tt-232
CAS: 147159-51-1
CID: 6918265
Formula: C45H58N10O9S2
MW: 947.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.1
XLogP30.5
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Exact Mass946.38296581
Monoisotopic Mass946.38296581
Topological Polar Surface Area377 Ų
Heavy Atom Count66
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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